نتائج البحث

SC-XRD investigation, DFT/TD-DFT, XRD/HSA-interaction, imine↔enol tautomerization and catecholase potential of new Zwitterionic pyran-2-one Schiff base ligand

• Authors : Louaileche, T.; Tabti, S.; Djedouani, A. ...

Subjects: Catecholase Schiff base Zwitterionic DFT SC-XRD; Catecholase; Schiff base

• Source: ISSN: 0019-4522 ; Journal of the Indian Chemical Society ; https://hal.science/hal-05118328 ; Journal of the Indian Chemical Society, 2025, 102 (8), pp.101842. ⟨10.1016/j.jics.2025.101842⟩.

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Unraveling the Oxidative Redispersion of Pt Nanoparticles Supported on Ceria via an Explorative DFT Study

• Authors : Salcedo, Agustin; Loffreda, David; Michel, Carine ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [CHIM]Chemical Sciences; water-gas shift

• Source: 13th European Congress of Catalysis (EUROPACAT)13th European Congress of Catalysis (EUROPACAT), Aug 2023, Prague, Czech Republic

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Synthesis, Characterisation, Hirshfeld Surface Analysis, Magnetic Susceptibility, DFT Calculations, pkCSM Profile, and Biological Activities of Novel Mono‐, Di‐, and Multinuclear Cobalt (II) Complexes

• Authors : Oussama Khaoua; Soumia Mouffouk; Noura Benbellat ...

Subjects: Magnetic susceptibility; [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Biological activity

• Source: European Journal of Inorganic ChemistryEuropean Journal of Inorganic Chemistry, 2024, 27 (16), ⟨10.1002/ejic.202400033⟩

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A Combination of DFT and Spectroscopy Solves Photocatalytic Mechanisms: the Case of N-O bonds

• Authors : Nicolas, Emmanuel; Kjellberg, Marianne; El Moqaouil, Zineb ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [CHIM.ORGA]Chemical Sciences/Organic chemistry; [CHIM]Chemical Sciences

• Source: DFT 2024DFT 2024, Aug 2024, Paris, France

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Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO

• Authors : Muhammad Akif Ramzan; Rémi Favre; Stephan N. Steinmann ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

• Source: Journal of Physical Chemistry CJournal of Physical Chemistry C, 2024, 128 (24), pp.10025-10034. ⟨10.1021/acs.jpcc.4c03266⟩

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Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks

• Authors : Širůček, Jakub; Guennic, Boris Le; Damour, Yann ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)

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Enhancing hydrogen sulphide removal efficiency: A DFT study on selected functionalized graphene-based materials

• Authors : Toyese Oyegoke; Adnan Aliyu; Maryann I. Uzochuwu ...

Subjects: [SDE.IE]Environmental Sciences/Environmental Engineering; [CHIM.MATE]Chemical Sciences/Material chemistry; Dft

• Source: Carbon Trends, Vol 15, Iss, Pp 100362-(2024)Carbon TrendsCarbon Trends, 2024, 15, pp.100362. ⟨10.1016/j.cartre.2024.100362⟩

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Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods

• Authors : Iryna Knysh; Filippo Lipparini; Aymeric Blondel ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Chemical Physics (physics.chem-ph); Condensed Matter - Materials Science

• Source: Journal of Chemical Theory and ComputationJournal of Chemical Theory and Computation, 2024, 20 (18), pp.8152-8174. ⟨10.1021/acs.jctc.4c00906⟩

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Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

• Authors : Nawras Abidi; Audrey Bonduelle-Skrzypczak; Stephan N. Steinmann ...

Subjects: Support effect; Grand-canonical DFT; 02 engineering and technology

• Source: International Journal of Hydrogen EnergyInternational Journal of Hydrogen Energy, 2023, 48 (23), pp.8478-8488. ⟨10.1016/j.ijhydene.2022.11.273⟩

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Enhancing 5-hydroxymethylfurfural oxidation to 2,5-furan-dicarboxylic acid with Au-supported catalysts: Optimizing reaction parameters and unraveling degradation mechanism through DFT calculations

• Authors : Oyegoke, Toyese; Sadier, Achraf; Navarro-Jaén, Sara ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Degradation; Heterogeneous catalysis

• Source: Catalysis TodayCatalysis Today, 2025, 445, pp.115086. ⟨10.1016/j.cattod.2024.115086⟩

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